3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
85 89 0 1 0 0 0 0 0999 V2000
7.9075 0.4643 0.2144 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5367 1.7595 -1.4129 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1237 0.5697 0.0027 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6669 0.4857 0.1768 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0718 0.9885 -1.1107 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3302 -0.7299 -0.2935 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3351 -0.8956 0.2642 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1364 -0.6568 0.2047 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3940 1.6987 0.7452 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7646 0.7022 -0.2473 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3995 1.5108 1.0262 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0788 -1.9840 0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4986 -2.0093 -0.3831 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1291 1.8297 0.5655 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8411 -0.8442 -0.1852 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2724 0.4597 0.0338 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0970 -1.6652 -0.4606 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8601 1.6134 0.6050 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5661 0.2574 0.6537 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4908 -1.0128 -0.3805 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2024 -0.9158 1.7419 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5700 1.0346 -1.7575 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2674 1.4073 -0.6269 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9999 -0.5768 -1.6974 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5246 -2.2037 0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7067 0.8375 -0.7087 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2691 2.7475 0.1231 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3072 0.5568 0.6819 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7522 -0.0037 0.6549 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2768 -0.1472 2.0897 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9370 -1.3209 -0.0873 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1425 -2.4839 0.4423 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7396 -1.4736 -1.1534 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1440 0.3713 -1.9989 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1579 2.0444 -1.3461 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2836 -0.8260 -1.3875 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3500 -1.1358 1.3396 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8292 2.6690 0.4750 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6037 1.5812 1.8161 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9555 2.5081 0.9460 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3322 1.2183 2.0811 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5450 -2.8806 -0.1602 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1366 -2.0313 1.2689 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9330 -2.9884 -0.1558 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4702 -1.9170 -1.4737 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5863 1.8961 1.5613 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3252 2.8022 0.1002 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4416 0.5162 1.1163 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0902 -2.6496 0.0201 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8305 -1.8301 -1.5115 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9360 2.0420 -0.4020 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3802 2.3226 1.2613 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6195 -0.0725 1.6996 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9674 -1.1332 -1.3572 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0880 -1.5351 0.3694 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5081 -0.3047 2.3033 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0284 -1.9627 1.9714 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1911 -0.7350 2.1706 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4795 1.0840 -2.0535 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9738 2.0231 -2.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0553 0.3049 -2.4131 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9980 1.6214 -1.6657 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0553 -0.5933 -1.9934 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6014 0.3968 -1.9930 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4937 -1.3399 -2.2972 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6032 -2.1536 -0.0846 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1292 -3.0025 -0.5329 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3851 -2.5017 1.1480 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3184 1.1114 0.8127 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7159 -0.0746 -1.3099 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1075 3.3821 -0.1826 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3278 2.6200 1.2090 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3677 3.3221 -0.0992 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3527 1.4979 1.2447 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6678 -0.1181 1.2586 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3510 1.2950 -1.6685 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3914 0.7508 0.1765 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3253 0.8336 2.5763 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2874 -0.5707 2.1046 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6296 -0.7824 2.7039 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0738 -2.2783 0.4183 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3046 -3.3888 -0.1544 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4322 -2.7257 1.4690 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3131 -0.6402 -1.5454 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8412 -2.4289 -1.6571 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 69 1 0 0 0 0
2 26 1 0 0 0 0
2 76 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 9 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 11 1 0 0 0 0
5 34 1 0 0 0 0
5 35 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 36 1 0 0 0 0
7 13 1 0 0 0 0
7 15 1 0 0 0 0
7 37 1 0 0 0 0
8 10 1 0 0 0 0
8 17 1 0 0 0 0
8 21 1 0 0 0 0
9 14 1 0 0 0 0
9 38 1 0 0 0 0
9 39 1 0 0 0 0
10 14 1 0 0 0 0
10 16 1 0 0 0 0
10 22 1 0 0 0 0
11 18 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 13 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 46 1 0 0 0 0
14 47 1 0 0 0 0
15 19 1 0 0 0 0
15 24 1 0 0 0 0
15 25 1 0 0 0 0
16 20 1 0 0 0 0
16 23 1 0 0 0 0
16 48 1 0 0 0 0
17 20 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 19 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 53 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
21 58 1 0 0 0 0
22 59 1 0 0 0 0
22 60 1 0 0 0 0
22 61 1 0 0 0 0
23 26 1 0 0 0 0
23 27 1 0 0 0 0
23 62 1 0 0 0 0
24 63 1 0 0 0 0
24 64 1 0 0 0 0
24 65 1 0 0 0 0
25 66 1 0 0 0 0
25 67 1 0 0 0 0
25 68 1 0 0 0 0
26 28 1 0 0 0 0
26 70 1 0 0 0 0
27 71 1 0 0 0 0
27 72 1 0 0 0 0
27 73 1 0 0 0 0
28 29 1 0 0 0 0
28 74 1 0 0 0 0
28 75 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
29 77 1 0 0 0 0
30 78 1 0 0 0 0
30 79 1 0 0 0 0
30 80 1 0 0 0 0
31 32 1 0 0 0 0
31 33 2 0 0 0 0
32 81 1 0 0 0 0
32 82 1 0 0 0 0
32 83 1 0 0 0 0
33 84 1 0 0 0 0
33 85 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2S,3R,5S)-3-hydroxy-5,6-dimethylhept-6-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
4.2 InChl
InChI=1S/C31H52O2/c1-19(2)20(3)17-23(32)21(4)22-11-13-29(8)25-10-9-24-27(5,6)26(33)12-14-30(24)18-31(25,30)16-15-28(22,29)7/h20-26,32-33H,1,9-18H2,2-8H3/t20-,21-,22+,23+,24-,25-,26-,28+,29-,30+,31-/m0/s1
4.3 InChlKey
ZYPJAVQVBZJHKQ-HESGZKIRSA-N
4.4 Canonical SMILES
CC(CC(C(C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C)O)C(=C)C
4.5 lsomeric SMILES
C[C@@H](C[C@H]([C@@H](C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C)O)C(=C)C
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
